iterations/neb0_image03_iter140_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:00:51
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.463 0.249 0.490- 5 1.64 6 1.65
2 0.525 0.489 0.381- 6 1.64 8 1.65
3 0.315 0.353 0.693- 7 1.64 5 1.65
4 0.326 0.605 0.598- 18 0.97 7 1.68
5 0.327 0.235 0.580- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.584 0.345 0.432- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.267 0.508 0.721- 14 1.48 13 1.49 3 1.64 4 1.68
8 0.548 0.652 0.374- 15 1.47 17 1.48 16 1.49 2 1.65
9 0.334 0.104 0.652- 5 1.49
10 0.208 0.240 0.489- 5 1.49
11 0.645 0.272 0.318- 6 1.49
12 0.682 0.370 0.541- 6 1.49
13 0.118 0.517 0.724- 7 1.49
14 0.326 0.547 0.851- 7 1.48
15 0.419 0.714 0.340- 8 1.47
16 0.646 0.679 0.265- 8 1.49
17 0.602 0.707 0.500- 8 1.48
18 0.275 0.686 0.582- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463394260 0.249125930 0.489888460
0.525008500 0.489051060 0.381261250
0.314815910 0.353479190 0.692828490
0.325865020 0.605198400 0.598306600
0.326970290 0.234540000 0.579725270
0.584034510 0.344946490 0.431977840
0.266689230 0.507752680 0.721117280
0.547938060 0.651772040 0.373661750
0.333827800 0.104288060 0.651843150
0.208207970 0.239702950 0.489156340
0.645348820 0.271657000 0.317638450
0.682217400 0.370246850 0.541219190
0.117774160 0.517373090 0.724297830
0.326138840 0.547145650 0.851204320
0.418584070 0.714169410 0.340092690
0.646417840 0.678545830 0.265265340
0.602143950 0.707281890 0.499619220
0.274709550 0.686241500 0.581954410
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46339426 0.24912593 0.48988846
0.52500850 0.48905106 0.38126125
0.31481591 0.35347919 0.69282849
0.32586502 0.60519840 0.59830660
0.32697029 0.23454000 0.57972527
0.58403451 0.34494649 0.43197784
0.26668923 0.50775268 0.72111728
0.54793806 0.65177204 0.37366175
0.33382780 0.10428806 0.65184315
0.20820797 0.23970295 0.48915634
0.64534882 0.27165700 0.31763845
0.68221740 0.37024685 0.54121919
0.11777416 0.51737309 0.72429783
0.32613884 0.54714565 0.85120432
0.41858407 0.71416941 0.34009269
0.64641784 0.67854583 0.26526534
0.60214395 0.70728189 0.49961922
0.27470955 0.68624150 0.58195441
position of ions in cartesian coordinates (Angst):
4.63394260 2.49125930 4.89888460
5.25008500 4.89051060 3.81261250
3.14815910 3.53479190 6.92828490
3.25865020 6.05198400 5.98306600
3.26970290 2.34540000 5.79725270
5.84034510 3.44946490 4.31977840
2.66689230 5.07752680 7.21117280
5.47938060 6.51772040 3.73661750
3.33827800 1.04288060 6.51843150
2.08207970 2.39702950 4.89156340
6.45348820 2.71657000 3.17638450
6.82217400 3.70246850 5.41219190
1.17774160 5.17373090 7.24297830
3.26138840 5.47145650 8.51204320
4.18584070 7.14169410 3.40092690
6.46417840 6.78545830 2.65265340
6.02143950 7.07281890 4.99619220
2.74709550 6.86241500 5.81954410
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3653668E+03 (-0.1431743E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2719.01229931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85956454
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00061587
eigenvalues EBANDS = -272.25082847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.36676064 eV
energy without entropy = 365.36614476 energy(sigma->0) = 365.36655535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3631895E+03 (-0.3508766E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2719.01229931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85956454
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00290605
eigenvalues EBANDS = -635.44260560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.17727368 eV
energy without entropy = 2.17436763 energy(sigma->0) = 2.17630500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9819367E+02 (-0.9787044E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2719.01229931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85956454
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02551220
eigenvalues EBANDS = -733.65887779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.01639236 eV
energy without entropy = -96.04190456 energy(sigma->0) = -96.02489643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4176278E+01 (-0.4166528E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2719.01229931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85956454
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02949893
eigenvalues EBANDS = -737.83914264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19267048 eV
energy without entropy = -100.22216941 energy(sigma->0) = -100.20250346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8113085E-01 (-0.8110103E-01)
number of electron 49.9999967 magnetization
augmentation part 2.6659456 magnetization
Broyden mixing:
rms(total) = 0.22171E+01 rms(broyden)= 0.22161E+01
rms(prec ) = 0.27294E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2719.01229931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85956454
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02915114
eigenvalues EBANDS = -737.91992570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27380133 eV
energy without entropy = -100.30295247 energy(sigma->0) = -100.28351838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8578457E+01 (-0.3067292E+01)
number of electron 49.9999973 magnetization
augmentation part 2.1026480 magnetization
Broyden mixing:
rms(total) = 0.11629E+01 rms(broyden)= 0.11625E+01
rms(prec ) = 0.13003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
1.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2822.10920813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57661387
PAW double counting = 3097.11959512 -3035.52339658
entropy T*S EENTRO = 0.02596737
eigenvalues EBANDS = -631.46495699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69534416 eV
energy without entropy = -91.72131153 energy(sigma->0) = -91.70399995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8439851E+00 (-0.1824845E+00)
number of electron 49.9999972 magnetization
augmentation part 2.0178198 magnetization
Broyden mixing:
rms(total) = 0.48365E+00 rms(broyden)= 0.48358E+00
rms(prec ) = 0.59420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
1.1371 1.3955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2848.64667786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66732865
PAW double counting = 4702.10137404 -4640.61044322
entropy T*S EENTRO = 0.02560341
eigenvalues EBANDS = -606.06858529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85135906 eV
energy without entropy = -90.87696247 energy(sigma->0) = -90.85989353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4051227E+00 (-0.5817623E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0424880 magnetization
Broyden mixing:
rms(total) = 0.16950E+00 rms(broyden)= 0.16948E+00
rms(prec ) = 0.23626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
2.1661 1.0868 1.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2864.23519704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92499061
PAW double counting = 5414.30129996 -5352.81455705
entropy T*S EENTRO = 0.02650708
eigenvalues EBANDS = -591.32932115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44623640 eV
energy without entropy = -90.47274348 energy(sigma->0) = -90.45507209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9489913E-01 (-0.1336513E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0461837 magnetization
Broyden mixing:
rms(total) = 0.48213E-01 rms(broyden)= 0.48188E-01
rms(prec ) = 0.97138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
2.2814 1.1465 1.1465 0.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2879.91289848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91193605
PAW double counting = 5719.00119309 -5657.57267265
entropy T*S EENTRO = 0.02560460
eigenvalues EBANDS = -576.48454108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35133727 eV
energy without entropy = -90.37694187 energy(sigma->0) = -90.35987214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9706181E-02 (-0.4101976E-02)
number of electron 49.9999972 magnetization
augmentation part 2.0372007 magnetization
Broyden mixing:
rms(total) = 0.34900E-01 rms(broyden)= 0.34884E-01
rms(prec ) = 0.67667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
2.1856 1.7189 0.8766 1.0572 1.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2886.67575726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21116584
PAW double counting = 5754.28109185 -5692.86701117
entropy T*S EENTRO = 0.02579855
eigenvalues EBANDS = -569.99696009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34163109 eV
energy without entropy = -90.36742964 energy(sigma->0) = -90.35023060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1848375E-02 (-0.5588806E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0376385 magnetization
Broyden mixing:
rms(total) = 0.15073E-01 rms(broyden)= 0.15060E-01
rms(prec ) = 0.42789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4823
2.4653 2.4653 0.9056 0.9056 1.0759 1.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2889.65494891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25676199
PAW double counting = 5718.51665685 -5657.07505770
entropy T*S EENTRO = 0.02652050
eigenvalues EBANDS = -567.09345339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34347946 eV
energy without entropy = -90.36999996 energy(sigma->0) = -90.35231963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2437309E-02 (-0.4489448E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0385899 magnetization
Broyden mixing:
rms(total) = 0.11374E-01 rms(broyden)= 0.11372E-01
rms(prec ) = 0.25785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5469
2.9053 2.6004 1.2316 1.0574 1.0574 0.9881 0.9881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2893.47581368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35815687
PAW double counting = 5703.88258167 -5642.42305228
entropy T*S EENTRO = 0.02640028
eigenvalues EBANDS = -563.39423084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34591677 eV
energy without entropy = -90.37231705 energy(sigma->0) = -90.35471687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.4789482E-02 (-0.2526328E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0386135 magnetization
Broyden mixing:
rms(total) = 0.80100E-02 rms(broyden)= 0.80055E-02
rms(prec ) = 0.14905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7240
3.7119 2.5273 2.5273 1.1013 1.1013 0.9398 0.9414 0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2895.50238611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37672492
PAW double counting = 5687.99586106 -5626.52699003
entropy T*S EENTRO = 0.02627443
eigenvalues EBANDS = -561.40023172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35070625 eV
energy without entropy = -90.37698068 energy(sigma->0) = -90.35946440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4989440E-02 (-0.1226888E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0368510 magnetization
Broyden mixing:
rms(total) = 0.54708E-02 rms(broyden)= 0.54693E-02
rms(prec ) = 0.82064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7532
4.6315 2.6076 2.2631 1.2683 0.9383 1.0665 1.0665 0.9687 0.9687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2896.92535777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41164329
PAW double counting = 5699.67932482 -5638.21295810
entropy T*S EENTRO = 0.02632919
eigenvalues EBANDS = -560.01471833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35569569 eV
energy without entropy = -90.38202489 energy(sigma->0) = -90.36447209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1365484E-02 (-0.2380393E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0376581 magnetization
Broyden mixing:
rms(total) = 0.20744E-02 rms(broyden)= 0.20732E-02
rms(prec ) = 0.45546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8180
5.4498 2.6090 2.3853 1.4763 1.2048 0.9419 1.0853 1.0853 0.9712 0.9712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2896.91076123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39597834
PAW double counting = 5690.26089047 -5628.79161806
entropy T*S EENTRO = 0.02633444
eigenvalues EBANDS = -560.01792634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35706118 eV
energy without entropy = -90.38339562 energy(sigma->0) = -90.36583933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1827739E-02 (-0.1900920E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0379800 magnetization
Broyden mixing:
rms(total) = 0.13568E-02 rms(broyden)= 0.13562E-02
rms(prec ) = 0.26337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8872
6.0417 2.9118 2.4314 1.9140 1.2337 1.2337 0.9815 0.9815 0.9214 1.0540
1.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2896.93967850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38900078
PAW double counting = 5690.57132139 -5629.10213703
entropy T*S EENTRO = 0.02633659
eigenvalues EBANDS = -559.98377336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35888892 eV
energy without entropy = -90.38522551 energy(sigma->0) = -90.36766778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.8177483E-03 (-0.6445467E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0378615 magnetization
Broyden mixing:
rms(total) = 0.84502E-03 rms(broyden)= 0.84491E-03
rms(prec ) = 0.13859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0221
6.9990 3.4785 2.4453 2.4453 1.6185 0.9727 0.9727 0.9345 1.1162 1.1162
1.0832 1.0832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2896.97153236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38744942
PAW double counting = 5691.70566584 -5630.23685389
entropy T*S EENTRO = 0.02634588
eigenvalues EBANDS = -559.95082276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35970667 eV
energy without entropy = -90.38605255 energy(sigma->0) = -90.36848863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3564435E-03 (-0.6553672E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0377205 magnetization
Broyden mixing:
rms(total) = 0.92555E-03 rms(broyden)= 0.92486E-03
rms(prec ) = 0.12364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9179
7.0861 3.6379 2.4715 2.3489 1.5282 1.1017 1.1017 0.9780 0.9780 1.0570
1.0570 0.9236 0.6626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2896.94934346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38610421
PAW double counting = 5692.38832528 -5630.91942477
entropy T*S EENTRO = 0.02633595
eigenvalues EBANDS = -559.97210153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36006311 eV
energy without entropy = -90.38639906 energy(sigma->0) = -90.36884176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2119694E-04 (-0.5339864E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0377912 magnetization
Broyden mixing:
rms(total) = 0.49944E-03 rms(broyden)= 0.49935E-03
rms(prec ) = 0.71667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9613
7.3632 3.9565 2.4773 2.4773 1.3835 1.3835 1.3316 0.9693 0.9693 0.9146
1.0312 1.0312 1.0849 1.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2896.93904817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38551796
PAW double counting = 5692.17393015 -5630.70498452
entropy T*S EENTRO = 0.02633368
eigenvalues EBANDS = -559.98187460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36008431 eV
energy without entropy = -90.38641799 energy(sigma->0) = -90.36886220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) :-0.7665335E-04 (-0.2751776E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0378797 magnetization
Broyden mixing:
rms(total) = 0.74660E-03 rms(broyden)= 0.74590E-03
rms(prec ) = 0.97263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9647
7.5194 4.4479 2.5593 2.5593 1.7946 1.6121 0.9711 0.9711 1.0961 1.0961
0.9325 0.9788 0.9788 0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2896.93552754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38537080
PAW double counting = 5691.80115737 -5630.33209738
entropy T*S EENTRO = 0.02633566
eigenvalues EBANDS = -559.98544107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36016096 eV
energy without entropy = -90.38649662 energy(sigma->0) = -90.36893951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3457803E-04 (-0.4794426E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0378458 magnetization
Broyden mixing:
rms(total) = 0.35200E-03 rms(broyden)= 0.35196E-03
rms(prec ) = 0.45840E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9720
7.7271 4.7126 2.7522 2.3444 2.3444 1.0499 1.0499 1.5025 0.9726 0.9726
1.1106 1.1106 1.0576 1.0576 0.9149 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2896.93704402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38586486
PAW double counting = 5691.94529703 -5630.47630940
entropy T*S EENTRO = 0.02633786
eigenvalues EBANDS = -559.98438306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36019554 eV
energy without entropy = -90.38653339 energy(sigma->0) = -90.36897482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1471011E-04 (-0.8017697E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0377889 magnetization
Broyden mixing:
rms(total) = 0.17644E-03 rms(broyden)= 0.17580E-03
rms(prec ) = 0.22887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9178
7.7917 4.7734 2.8647 2.3953 2.1851 1.0266 1.0266 1.4048 0.9730 0.9730
1.1467 1.1467 1.0920 1.0920 0.8899 0.9110 0.9110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2896.94121874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38628486
PAW double counting = 5692.09853757 -5630.62964461
entropy T*S EENTRO = 0.02633745
eigenvalues EBANDS = -559.98054797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36021025 eV
energy without entropy = -90.38654770 energy(sigma->0) = -90.36898940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.4504584E-05 (-0.1659994E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0377889 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.04489000
-Hartree energ DENC = -2896.94169089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38625910
PAW double counting = 5692.10427779 -5630.63539550
entropy T*S EENTRO = 0.02633725
eigenvalues EBANDS = -559.98004369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36021475 eV
energy without entropy = -90.38655200 energy(sigma->0) = -90.36899383
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6691 2 -79.5317 3 -79.6903 4 -79.5933 5 -93.1407
6 -93.0618 7 -93.0060 8 -92.5440 9 -39.6780 10 -39.6520
11 -39.6145 12 -39.5960 13 -39.5731 14 -39.4901 15 -39.6356
16 -39.4558 17 -39.6040 18 -43.9644
E-fermi : -5.7311 XC(G=0): -2.6526 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1989 2.00000
2 -23.9230 2.00000
3 -23.6194 2.00000
4 -23.3058 2.00000
5 -14.0295 2.00000
6 -13.2812 2.00000
7 -12.4363 2.00000
8 -11.4119 2.00000
9 -10.4523 2.00000
10 -9.9627 2.00000
11 -9.3956 2.00000
12 -9.2554 2.00000
13 -8.9289 2.00000
14 -8.7445 2.00000
15 -8.2611 2.00000
16 -8.0820 2.00000
17 -7.8324 2.00000
18 -7.4020 2.00000
19 -7.2300 2.00000
20 -7.0714 2.00000
21 -6.7097 2.00000
22 -6.3262 2.00021
23 -6.2509 2.00147
24 -5.9941 2.06869
25 -5.8705 1.91775
26 -0.0445 0.00000
27 0.2334 0.00000
28 0.4449 0.00000
29 0.6409 0.00000
30 0.8319 0.00000
31 1.2158 0.00000
32 1.4233 0.00000
33 1.4835 0.00000
34 1.6503 0.00000
35 1.6615 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1994 2.00000
2 -23.9235 2.00000
3 -23.6199 2.00000
4 -23.3063 2.00000
5 -14.0297 2.00000
6 -13.2816 2.00000
7 -12.4368 2.00000
8 -11.4124 2.00000
9 -10.4511 2.00000
10 -9.9639 2.00000
11 -9.3979 2.00000
12 -9.2552 2.00000
13 -8.9279 2.00000
14 -8.7452 2.00000
15 -8.2616 2.00000
16 -8.0825 2.00000
17 -7.8331 2.00000
18 -7.4022 2.00000
19 -7.2313 2.00000
20 -7.0733 2.00000
21 -6.7105 2.00000
22 -6.3265 2.00021
23 -6.2523 2.00142
24 -5.9895 2.06964
25 -5.8773 1.94042
26 0.1048 0.00000
27 0.2562 0.00000
28 0.4628 0.00000
29 0.6077 0.00000
30 0.7867 0.00000
31 0.9577 0.00000
32 1.3417 0.00000
33 1.4254 0.00000
34 1.6587 0.00000
35 1.7357 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1995 2.00000
2 -23.9234 2.00000
3 -23.6200 2.00000
4 -23.3063 2.00000
5 -14.0292 2.00000
6 -13.2814 2.00000
7 -12.4383 2.00000
8 -11.4130 2.00000
9 -10.4482 2.00000
10 -9.9635 2.00000
11 -9.3975 2.00000
12 -9.2607 2.00000
13 -8.9281 2.00000
14 -8.7424 2.00000
15 -8.2623 2.00000
16 -8.0836 2.00000
17 -7.8346 2.00000
18 -7.3991 2.00000
19 -7.2293 2.00000
20 -7.0758 2.00000
21 -6.7087 2.00000
22 -6.3270 2.00021
23 -6.2512 2.00146
24 -5.9935 2.06883
25 -5.8702 1.91677
26 0.0078 0.00000
27 0.2538 0.00000
28 0.4412 0.00000
29 0.6361 0.00000
30 0.9329 0.00000
31 1.0218 0.00000
32 1.1605 0.00000
33 1.5745 0.00000
34 1.6530 0.00000
35 1.6905 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1995 2.00000
2 -23.9235 2.00000
3 -23.6198 2.00000
4 -23.3063 2.00000
5 -14.0297 2.00000
6 -13.2813 2.00000
7 -12.4368 2.00000
8 -11.4126 2.00000
9 -10.4521 2.00000
10 -9.9633 2.00000
11 -9.3967 2.00000
12 -9.2559 2.00000
13 -8.9282 2.00000
14 -8.7463 2.00000
15 -8.2594 2.00000
16 -8.0844 2.00000
17 -7.8333 2.00000
18 -7.4018 2.00000
19 -7.2320 2.00000
20 -7.0719 2.00000
21 -6.7091 2.00000
22 -6.3268 2.00021
23 -6.2518 2.00144
24 -5.9952 2.06845
25 -5.8719 1.92265
26 0.0268 0.00000
27 0.2436 0.00000
28 0.4820 0.00000
29 0.6507 0.00000
30 0.7254 0.00000
31 1.1370 0.00000
32 1.3030 0.00000
33 1.5311 0.00000
34 1.5604 0.00000
35 1.7148 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1993 2.00000
2 -23.9235 2.00000
3 -23.6199 2.00000
4 -23.3062 2.00000
5 -14.0292 2.00000
6 -13.2813 2.00000
7 -12.4383 2.00000
8 -11.4130 2.00000
9 -10.4468 2.00000
10 -9.9642 2.00000
11 -9.3992 2.00000
12 -9.2601 2.00000
13 -8.9266 2.00000
14 -8.7425 2.00000
15 -8.2622 2.00000
16 -8.0837 2.00000
17 -7.8348 2.00000
18 -7.3989 2.00000
19 -7.2296 2.00000
20 -7.0770 2.00000
21 -6.7086 2.00000
22 -6.3266 2.00021
23 -6.2514 2.00145
24 -5.9883 2.06984
25 -5.8762 1.93700
26 0.1251 0.00000
27 0.2960 0.00000
28 0.5225 0.00000
29 0.5539 0.00000
30 0.8108 0.00000
31 1.0564 0.00000
32 1.1982 0.00000
33 1.3532 0.00000
34 1.4785 0.00000
35 1.6516 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1992 2.00000
2 -23.9234 2.00000
3 -23.6199 2.00000
4 -23.3064 2.00000
5 -14.0293 2.00000
6 -13.2812 2.00000
7 -12.4384 2.00000
8 -11.4129 2.00000
9 -10.4477 2.00000
10 -9.9637 2.00000
11 -9.3979 2.00000
12 -9.2608 2.00000
13 -8.9267 2.00000
14 -8.7436 2.00000
15 -8.2599 2.00000
16 -8.0856 2.00000
17 -7.8350 2.00000
18 -7.3984 2.00000
19 -7.2303 2.00000
20 -7.0755 2.00000
21 -6.7076 2.00000
22 -6.3270 2.00021
23 -6.2515 2.00145
24 -5.9938 2.06876
25 -5.8706 1.91827
26 0.0375 0.00000
27 0.2845 0.00000
28 0.4568 0.00000
29 0.6539 0.00000
30 0.8692 0.00000
31 1.0667 0.00000
32 1.2734 0.00000
33 1.3927 0.00000
34 1.5436 0.00000
35 1.6209 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1993 2.00000
2 -23.9235 2.00000
3 -23.6199 2.00000
4 -23.3063 2.00000
5 -14.0298 2.00000
6 -13.2814 2.00000
7 -12.4369 2.00000
8 -11.4125 2.00000
9 -10.4506 2.00000
10 -9.9640 2.00000
11 -9.3982 2.00000
12 -9.2553 2.00000
13 -8.9267 2.00000
14 -8.7462 2.00000
15 -8.2594 2.00000
16 -8.0846 2.00000
17 -7.8333 2.00000
18 -7.4014 2.00000
19 -7.2326 2.00000
20 -7.0731 2.00000
21 -6.7094 2.00000
22 -6.3265 2.00021
23 -6.2522 2.00143
24 -5.9896 2.06962
25 -5.8780 1.94279
26 0.1200 0.00000
27 0.2751 0.00000
28 0.5246 0.00000
29 0.6587 0.00000
30 0.8178 0.00000
31 0.9937 0.00000
32 1.2347 0.00000
33 1.3864 0.00000
34 1.5136 0.00000
35 1.6621 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1990 2.00000
2 -23.9229 2.00000
3 -23.6196 2.00000
4 -23.3059 2.00000
5 -14.0291 2.00000
6 -13.2810 2.00000
7 -12.4383 2.00000
8 -11.4126 2.00000
9 -10.4461 2.00000
10 -9.9641 2.00000
11 -9.3993 2.00000
12 -9.2599 2.00000
13 -8.9249 2.00000
14 -8.7432 2.00000
15 -8.2596 2.00000
16 -8.0855 2.00000
17 -7.8346 2.00000
18 -7.3974 2.00000
19 -7.2301 2.00000
20 -7.0762 2.00000
21 -6.7072 2.00000
22 -6.3262 2.00021
23 -6.2511 2.00146
24 -5.9879 2.06991
25 -5.8763 1.93734
26 0.1367 0.00000
27 0.3159 0.00000
28 0.5272 0.00000
29 0.5624 0.00000
30 0.9141 0.00000
31 1.1159 0.00000
32 1.2386 0.00000
33 1.3662 0.00000
34 1.3729 0.00000
35 1.7054 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.678 -16.759 -0.039 -0.016 0.009 0.049 0.020 -0.011
-16.759 20.564 0.049 0.020 -0.011 -0.062 -0.026 0.014
-0.039 0.049 -10.249 0.023 -0.045 12.661 -0.031 0.061
-0.016 0.020 0.023 -10.254 0.065 -0.031 12.667 -0.087
0.009 -0.011 -0.045 0.065 -10.329 0.061 -0.087 12.767
0.049 -0.062 12.661 -0.031 0.061 -15.558 0.041 -0.081
0.020 -0.026 -0.031 12.667 -0.087 0.041 -15.567 0.118
-0.011 0.014 0.061 -0.087 12.767 -0.081 0.118 -15.701
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.133 0.055 -0.030 0.054 0.022 -0.012
0.574 0.139 0.126 0.051 -0.028 0.024 0.010 -0.005
0.133 0.126 2.280 -0.045 0.091 0.287 -0.031 0.062
0.055 0.051 -0.045 2.299 -0.131 -0.031 0.295 -0.090
-0.030 -0.028 0.091 -0.131 2.438 0.062 -0.090 0.396
0.054 0.024 0.287 -0.031 0.062 0.041 -0.009 0.018
0.022 0.010 -0.031 0.295 -0.090 -0.009 0.044 -0.025
-0.012 -0.005 0.062 -0.090 0.396 0.018 -0.025 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -91.01853 1042.02682 -26.96550 -20.44438 -130.91344 -654.63433
Hartree 681.68721 1442.18502 773.06097 -7.75500 -72.97923 -473.50575
E(xc) -204.28964 -203.37227 -204.40946 -0.08485 -0.19598 -0.39227
Local -1178.00591 -3027.95969 -1341.01493 19.44233 195.23483 1115.96453
n-local 16.22665 16.92563 16.50362 -0.54630 0.21126 0.69309
augment 7.73545 5.88481 8.03237 0.63618 0.43501 0.37949
Kinetic 757.09493 713.55561 764.39038 8.41470 8.40076 11.72649
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0367834 -3.2210044 -2.8694883 -0.3373196 0.1932144 0.2312564
in kB -4.8654656 -5.1606203 -4.5974291 -0.5404458 0.3095637 0.3705138
external PRESSURE = -4.8745050 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.460E+02 0.175E+03 0.562E+02 0.496E+02 -.191E+03 -.627E+02 -.356E+01 0.159E+02 0.648E+01 0.304E-04 0.216E-03 0.105E-03
-.225E+02 -.386E+02 0.131E+03 0.605E+01 0.352E+02 -.140E+03 0.165E+02 0.311E+01 0.854E+01 -.546E-03 0.132E-03 -.404E-03
0.452E+02 0.789E+02 -.167E+03 -.378E+02 -.863E+02 0.184E+03 -.738E+01 0.743E+01 -.169E+02 -.850E-04 -.300E-03 0.539E-03
0.125E+02 -.137E+03 0.152E+02 0.189E+02 0.122E+03 -.308E+02 -.316E+02 0.148E+02 0.160E+02 0.494E-03 0.948E-04 -.229E-03
0.104E+03 0.143E+03 0.221E+00 -.106E+03 -.146E+03 -.723E+00 0.257E+01 0.237E+01 0.506E+00 -.103E-02 0.267E-03 0.112E-02
-.161E+03 0.632E+02 0.384E+02 0.165E+03 -.634E+02 -.383E+02 -.401E+01 0.153E+00 -.197E-01 0.518E-03 0.148E-02 -.744E-03
0.986E+02 -.624E+02 -.137E+03 -.101E+03 0.643E+02 0.140E+03 0.214E+01 -.166E+01 -.284E+01 0.274E-03 -.556E-03 -.181E-03
-.508E+02 -.145E+03 0.517E+02 0.517E+02 0.149E+03 -.523E+02 -.910E+00 -.352E+01 0.467E+00 -.219E-03 -.898E-03 0.506E-04
0.672E+01 0.447E+02 -.225E+02 -.655E+01 -.474E+02 0.240E+02 -.153E+00 0.276E+01 -.154E+01 -.738E-04 -.598E-04 0.609E-04
0.447E+02 0.153E+02 0.270E+02 -.472E+02 -.151E+02 -.289E+02 0.248E+01 -.105E+00 0.190E+01 -.104E-03 -.156E-04 0.373E-04
-.306E+02 0.261E+02 0.368E+02 0.319E+02 -.276E+02 -.392E+02 -.130E+01 0.156E+01 0.243E+01 0.827E-04 -.152E-04 -.550E-04
-.455E+02 0.116E+01 -.273E+02 0.476E+02 -.666E+00 0.296E+02 -.206E+01 -.536E+00 -.231E+01 0.712E-04 0.311E-04 -.186E-04
0.494E+02 -.831E+01 -.141E+02 -.525E+02 0.847E+01 0.142E+02 0.312E+01 -.187E+00 -.793E-01 -.238E-04 -.398E-04 0.736E-05
-.717E+01 -.172E+02 -.471E+02 0.848E+01 0.180E+02 0.500E+02 -.130E+01 -.849E+00 -.281E+01 0.117E-04 -.163E-04 0.966E-05
0.251E+02 -.306E+02 0.230E+02 -.281E+02 0.321E+02 -.238E+02 0.281E+01 -.132E+01 0.734E+00 0.381E-04 -.160E-04 0.341E-04
-.292E+02 -.193E+02 0.317E+02 0.313E+02 0.200E+02 -.341E+02 -.205E+01 -.547E+00 0.226E+01 -.174E-04 0.130E-04 -.282E-06
-.263E+02 -.294E+02 -.233E+02 0.275E+02 0.306E+02 0.262E+02 -.115E+01 -.119E+01 -.271E+01 -.527E-04 0.834E-05 -.286E-04
0.549E+02 -.905E+02 0.156E+02 -.590E+02 0.973E+02 -.173E+02 0.416E+01 -.692E+01 0.157E+01 0.109E-03 -.684E-04 0.127E-04
-----------------------------------------------------------------------------------------------
0.216E+02 -.313E+02 -.117E+02 0.213E-13 0.995E-13 -.426E-13 -.216E+02 0.313E+02 0.116E+02 -.523E-03 0.257E-03 0.322E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63394 2.49126 4.89888 0.017284 0.089597 -0.024959
5.25008 4.89051 3.81261 0.067393 -0.326466 -0.014483
3.14816 3.53479 6.92828 0.032344 -0.021931 -0.130505
3.25865 6.05198 5.98307 -0.211224 -0.157697 0.320857
3.26970 2.34540 5.79725 -0.026830 -0.005173 0.006231
5.84035 3.44946 4.31978 -0.096190 -0.009832 0.051332
2.66689 5.07753 7.21117 0.100230 0.244099 -0.156092
5.47938 6.51772 3.73662 0.055431 -0.098539 -0.157124
3.33828 1.04288 6.51843 0.014576 0.066718 -0.022604
2.08208 2.39703 4.89156 0.059348 0.006164 0.017484
6.45349 2.71657 3.17638 -0.031089 0.051184 0.036955
6.82217 3.70247 5.41219 0.044311 -0.043456 0.019601
1.17774 5.17373 7.24298 0.002796 -0.021369 -0.012670
3.26139 5.47146 8.51204 0.008892 -0.015157 0.061276
4.18584 7.14169 3.40093 -0.192894 0.168632 -0.057826
6.46418 6.78546 2.65265 0.053274 0.083014 -0.097798
6.02144 7.07282 4.99619 0.057637 0.045280 0.221375
2.74710 6.86242 5.81954 0.044710 -0.055067 -0.061051
-----------------------------------------------------------------------------------
total drift: 0.000152 0.016006 -0.022236
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3602147521 eV
energy without entropy= -90.3865519998 energy(sigma->0) = -90.36899383
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.215
2 1.234 2.976 0.005 4.215
3 1.236 2.973 0.005 4.214
4 1.246 2.939 0.010 4.195
5 0.670 0.953 0.306 1.929
6 0.669 0.956 0.307 1.933
7 0.674 0.956 0.293 1.923
8 0.689 0.986 0.208 1.883
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.18 15.72 1.14 26.04
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.978
User time (sec): 160.146
System time (sec): 0.832
Elapsed time (sec): 161.034
Maximum memory used (kb): 888740.
Average memory used (kb): N/A
Minor page faults: 165769
Major page faults: 0
Voluntary context switches: 2359